3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-1.8051 -0.5448 -0.0375 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0510 1.5958 -0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0710 -1.2028 -0.0406 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4283 -0.1893 -0.4771 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7875 0.2563 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1167 1.0743 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9581 1.2143 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5702 0.6457 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9034 -1.9512 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6837 -1.6357 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8297 0.3867 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1261 -0.0348 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1018 0.8766 1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0474 -1.2294 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5577 0.7384 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4664 1.9001 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5568 0.5730 2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9624 0.8080 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8726 2.1352 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7582 0.4712 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3255 1.7067 -0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8675 -1.4115 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1189 -3.0237 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6985 -1.7027 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1839 -2.1796 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8452 -1.9639 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5348 0.4174 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6705 1.8655 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1213 1.0597 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7106 -1.8139 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0299 -1.9095 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0826 -0.9185 0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1268 1.7388 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2962 0.1907 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6442 0.8876 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 11 2 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 22 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4,7-diazaspiro[2.5]octane-7-carboxylate
4.2 InChl
InChI=1S/C11H20N2O2/c1-10(2,3)15-9(14)13-7-6-12-11(8-13)4-5-11/h12H,4-8H2,1-3H3
4.3 InChlKey
XXKCYKIJWLFVDG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCNC2(C1)CC2
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
